3256861
  -OEChem-10051721183D

 33 33  0     1  0  0  0  0  0999 V2000
   -0.4346   -1.8823   -0.0140 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1955   -0.4436   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -2.9742   -0.9125 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4226   -2.0092    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    2.2090    0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628    0.5389   -0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.1522    0.6707 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9202    2.1168   -0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    0.9791    0.1613 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8366   -0.4969    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.5796   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -0.2266   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    0.8782    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -0.0937   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306    1.1757    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.9994    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    1.1636   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    0.6160    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -0.6435    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    1.5196   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -0.7940    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.4283    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.5216   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.3122   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -1.1503   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    0.0493   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    0.5810    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    1.7988    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -1.9881    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.8699   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -1.3725    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    2.5094   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8330    2.3820    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  3   3  -1   7  -1   9   1
M  END
> <DATABASE_ID>
DB08296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XVVZSEXTAACTPS-UHFFFAOYSA-M/SDF?record_type=3d

> <SMILES>
OC(=O)CCCC[P@]([O-])(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1

> <INCHI_KEY>
XVVZSEXTAACTPS-UHFFFAOYSA-M

> <FORMULA>
C11H13NO7P

> <MOLECULAR_WEIGHT>
302.1972

> <EXACT_MASS>
302.042963287

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999335050007078

> <JCHEM_AVERAGE_POLARIZABILITY>
26.9434481792766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-nitrophenyl (4-carboxybutyl)phosphonate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.386268910000001

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8247265871617744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8045836109792102

> <JCHEM_POLAR_SURFACE_AREA>
129.79999999999998

> <JCHEM_REFRACTIVITY>
66.9005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$